CID 71313553

640279-88-5

Structural Information

Molecular Formula
C22H24ClN3O2
SMILES
C[N+]1(CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl)[O-]
InChI
InChI=1S/C22H24ClN3O2/c1-26(28)13-4-5-18(12-14-26)25-22(27)20-7-3-2-6-19(20)21(24-25)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKey
QFWLGALGCDUDAP-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-(1-methyl-1-oxidoazepan-1-ium-4-yl)phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1557 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.16298 198.1
[M+Na]+ 420.14492 214.3
[M+NH4]+ 415.18952 206.8
[M+K]+ 436.11886 205.5
[M-H]- 396.14842 204.2
[M+Na-2H]- 418.13037 206.9
[M]+ 397.15515 202.8
[M]- 397.15625 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.